 
data_aldi2510
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Al0.50 Al0 Ca Ca0 Mg0.75 Mg0 O1.75 O-4.25 Si1.75 Si0'
_chemical_formula_weight          216.95
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Mg'  'Mg'   0.0486   0.0363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al'  'Al'   0.0645   0.0514
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg'  'Mg+2'   0.0420   0.0360
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si+2'   0.0720   0.0710
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca+2'   0.2030   0.3060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O-2'   0.0080   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al'  'Al+3'   0.0560   0.0520
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    9.7373(2)
_cell_length_b                    8.88030(10)
_cell_length_c                    5.2729(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  105.970(2)
_cell_angle_gamma                 90.00
_cell_volume                      438.35(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.287
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              432
_exptl_absorpt_coefficient_mu     0.889
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             4891
_diffrn_reflns_av_R_equivalents   0.0305
_diffrn_reflns_av_sigmaI/netI     0.0259
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -5
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          3.16
_diffrn_reflns_theta_max          40.01
_reflns_number_total              1364
_reflns_number_gt                 1225
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0357P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1364
_refine_ls_number_parameters      57
_refine_ls_number_restraints      6
_refine_ls_R_factor_all           0.0436
_refine_ls_R_factor_gt            0.0348
_refine_ls_wR_factor_ref          0.0725
_refine_ls_wR_factor_gt           0.0690
_refine_ls_goodness_of_fit_ref    1.186
_refine_ls_restrained_S_all       1.183
_refine_ls_shift/su_max           0.042
_refine_ls_shift/su_mean          0.005
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
CaM2 Ca+2 0.0000 0.30287(4) 0.2500 0.00991(7) Uani 1 2 d S . .
MgM1 Mg+2 0.0000 0.90885(6) 0.2500 0.00724(10) Uani 0.811(4) 2 d SP . .
AlM1 Al+3 0.0000 0.90885(6) 0.2500 0.00724(10) Uani 0.189(4) 2 d SP . .
Si Si+2 0.28649(3) 0.09351(3) 0.22623(6) 0.00598(7) Uani 0.890(3) 1 d P . .
AlT Al+3 0.28649(3) 0.09351(3) 0.22623(6) 0.00598(7) Uani 0.110(3) 1 d P . .
O1 O 0.11410(9) 0.08688(10) 0.13852(15) 0.00908(14) Uani 0.198(4) 1 d P . .
O1A O-2 0.11410(9) 0.08688(10) 0.13852(15) 0.00908(14) Uani 0.802(4) 1 d P . .
O2 O 0.36135(10) 0.25263(10) 0.31820(16) 0.01071(15) Uani 0.308(4) 1 d P . .
O2A O-2 0.36135(10) 0.25263(10) 0.31820(16) 0.01071(15) Uani 0.692(4) 1 d P . .
O3 O 0.35164(9) 0.01825(10) -0.00770(15) 0.00945(14) Uani 0.234(4) 1 d P . .
O3A O-2 0.35164(9) 0.01825(10) -0.00770(15) 0.00945(14) Uani 0.766(4) 1 d P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
CaM2 O2 2.3575(9) 8_455 ?
CaM2 O2 2.3575(9) 7_556 ?
CaM2 O1 2.3702(9) 2 ?
CaM2 O1 2.3702(9) . ?
CaM2 O3 2.5518(9) 4 ?
CaM2 O3 2.5518(9) 3_455 ?
CaM2 O3 2.6942(9) 7 ?
CaM2 O3 2.6942(9) 8_456 ?
CaM2 AlT 3.1043(3) 7_556 ?
CaM2 Si 3.1043(3) 8_455 ?
CaM2 AlT 3.1043(3) 8_455 ?
MgM1 O2 2.0355(10) 4 ?
MgM1 O2 2.0355(10) 3_455 ?
MgM1 O1 2.0446(8) 5_565 ?
MgM1 O1 2.0446(8) 6_566 ?
MgM1 O1 2.1068(9) 1_565 ?
MgM1 O1 2.1068(9) 2_565 ?
MgM1 MgM1 3.0938(6) 5_576 ?
MgM1 MgM1 3.0938(6) 5_575 ?
MgM1 Si 3.1990(3) 6_566 ?
MgM1 Si 3.1990(3) 5_565 ?
MgM1 CaM2 3.2381(4) 5_565 ?
MgM1 CaM2 3.2381(4) 5_566 ?
Si O2 1.6027(9) . ?
Si O1 1.6149(9) . ?
Si O3 1.6737(8) . ?
Si O3A 1.6929(8) 6_556 ?
Si O3 1.6929(8) 6_556 ?
Si CaM2 3.1043(3) 7_556 ?
Si MgM1 3.1990(3) 5_565 ?
Si MgM1 3.2679(4) 1_545 ?
Si CaM2 3.2949(4) 3_545 ?
O1 MgM1 2.0446(8) 5_565 ?
O1 MgM1 2.1068(9) 1_545 ?
O2 MgM1 2.0355(10) 3_545 ?
O2 CaM2 2.3575(9) 7_556 ?
O3 Si 1.6929(8) 6 ?
O3 O3 2.6563(3) 6 ?
O3 O3 2.6563(3) 6_556 ?
O3 CaM2 2.6942(9) 7 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O2 CaM2 O2 155.87(5) 8_455 7_556 ?
O2 CaM2 O1 83.53(3) 8_455 2 ?
O2 CaM2 O1 76.95(3) 7_556 2 ?
O2 CaM2 O1 76.95(3) 8_455 . ?
O2 CaM2 O1 83.53(3) 7_556 . ?
O1 CaM2 O1 71.96(4) 2 . ?
O2 CaM2 O3 139.54(3) 8_455 4 ?
O2 CaM2 O3 63.42(3) 7_556 4 ?
O1 CaM2 O3 135.22(3) 2 4 ?
O1 CaM2 O3 120.22(3) . 4 ?
O2 CaM2 O3 63.42(3) 8_455 3_455 ?
O2 CaM2 O3 139.54(3) 7_556 3_455 ?
O1 CaM2 O3 120.22(3) 2 3_455 ?
O1 CaM2 O3 135.22(3) . 3_455 ?
O3 CaM2 O3 82.90(4) 4 3_455 ?
O2 CaM2 O3 84.52(3) 8_455 7 ?
O2 CaM2 O3 110.00(3) 7_556 7 ?
O1 CaM2 O3 160.70(3) 2 7 ?
O1 CaM2 O3 90.60(3) . 7 ?
O3 CaM2 O3 60.771(14) 4 7 ?
O3 CaM2 O3 66.70(3) 3_455 7 ?
O2 CaM2 O3 110.00(3) 8_455 8_456 ?
O2 CaM2 O3 84.52(3) 7_556 8_456 ?
O1 CaM2 O3 90.60(3) 2 8_456 ?
O1 CaM2 O3 160.70(3) . 8_456 ?
O3 CaM2 O3 66.70(3) 4 8_456 ?
O3 CaM2 O3 60.771(15) 3_455 8_456 ?
O3 CaM2 O3 107.74(4) 7 8_456 ?
O2 CaM2 AlT 170.59(2) 8_455 7_556 ?
O2 CaM2 AlT 30.39(2) 7_556 7_556 ?
O1 CaM2 AlT 105.31(2) 2 7_556 ?
O1 CaM2 AlT 102.45(2) . 7_556 ?
O3 CaM2 AlT 33.031(19) 4 7_556 ?
O3 CaM2 AlT 113.20(2) 3_455 7_556 ?
O3 CaM2 AlT 86.094(19) 7 7_556 ?
O3 CaM2 AlT 73.654(19) 8_456 7_556 ?
O2 CaM2 Si 30.39(2) 8_455 8_455 ?
O2 CaM2 Si 170.59(2) 7_556 8_455 ?
O1 CaM2 Si 102.45(2) 2 8_455 ?
O1 CaM2 Si 105.31(2) . 8_455 ?
O3 CaM2 Si 113.20(2) 4 8_455 ?
O3 CaM2 Si 33.031(19) 3_455 8_455 ?
O3 CaM2 Si 73.654(19) 7 8_455 ?
O3 CaM2 Si 86.094(19) 8_456 8_455 ?
AlT CaM2 Si 145.514(17) 7_556 8_455 ?
O2 CaM2 AlT 30.39(2) 8_455 8_455 ?
O2 CaM2 AlT 170.59(2) 7_556 8_455 ?
O1 CaM2 AlT 102.45(2) 2 8_455 ?
O1 CaM2 AlT 105.31(2) . 8_455 ?
O3 CaM2 AlT 113.20(2) 4 8_455 ?
O3 CaM2 AlT 33.031(19) 3_455 8_455 ?
O3 CaM2 AlT 73.654(19) 7 8_455 ?
O3 CaM2 AlT 86.094(19) 8_456 8_455 ?
AlT CaM2 AlT 145.514(17) 7_556 8_455 ?
Si CaM2 AlT 0.000(15) 8_455 8_455 ?
O2 MgM1 O2 94.08(5) 4 3_455 ?
O2 MgM1 O1 92.27(3) 4 5_565 ?
O2 MgM1 O1 89.18(4) 3_455 5_565 ?
O2 MgM1 O1 89.18(4) 4 6_566 ?
O2 MgM1 O1 92.27(3) 3_455 6_566 ?
O1 MgM1 O1 177.87(6) 5_565 6_566 ?
O2 MgM1 O1 92.05(3) 4 1_565 ?
O2 MgM1 O1 170.74(4) 3_455 1_565 ?
O1 MgM1 O1 83.65(4) 5_565 1_565 ?
O1 MgM1 O1 94.75(4) 6_566 1_565 ?
O2 MgM1 O1 170.74(4) 4 2_565 ?
O2 MgM1 O1 92.05(3) 3_455 2_565 ?
O1 MgM1 O1 94.75(4) 5_565 2_565 ?
O1 MgM1 O1 83.65(4) 6_566 2_565 ?
O1 MgM1 O1 82.75(5) 1_565 2_565 ?
O2 MgM1 MgM1 131.50(3) 4 5_576 ?
O2 MgM1 MgM1 92.90(2) 3_455 5_576 ?
O1 MgM1 MgM1 135.79(3) 5_565 5_576 ?
O1 MgM1 MgM1 42.59(2) 6_566 5_576 ?
O1 MgM1 MgM1 88.21(3) 1_565 5_576 ?
O1 MgM1 MgM1 41.06(2) 2_565 5_576 ?
O2 MgM1 MgM1 92.90(2) 4 5_575 ?
O2 MgM1 MgM1 131.50(3) 3_455 5_575 ?
O1 MgM1 MgM1 42.59(2) 5_565 5_575 ?
O1 MgM1 MgM1 135.79(3) 6_566 5_575 ?
O1 MgM1 MgM1 41.06(2) 1_565 5_575 ?
O1 MgM1 MgM1 88.21(3) 2_565 5_575 ?
MgM1 MgM1 MgM1 116.90(4) 5_576 5_575 ?
O2 MgM1 Si 69.92(3) 4 6_566 ?
O2 MgM1 Si 109.53(3) 3_455 6_566 ?
O1 MgM1 Si 154.52(2) 5_565 6_566 ?
O1 MgM1 Si 25.51(2) 6_566 6_566 ?
O1 MgM1 Si 79.11(2) 1_565 6_566 ?
O1 MgM1 Si 101.47(3) 2_565 6_566 ?
MgM1 MgM1 Si 62.546(6) 5_576 6_566 ?
MgM1 MgM1 Si 117.897(13) 5_575 6_566 ?
O2 MgM1 Si 109.53(3) 4 5_565 ?
O2 MgM1 Si 69.92(3) 3_455 5_565 ?
O1 MgM1 Si 25.51(2) 5_565 5_565 ?
O1 MgM1 Si 154.52(2) 6_566 5_565 ?
O1 MgM1 Si 101.47(3) 1_565 5_565 ?
O1 MgM1 Si 79.11(2) 2_565 5_565 ?
MgM1 MgM1 Si 117.897(13) 5_576 5_565 ?
MgM1 MgM1 Si 62.546(6) 5_575 5_565 ?
Si MgM1 Si 179.25(2) 6_566 5_565 ?
O2 MgM1 CaM2 46.52(2) 4 5_565 ?
O2 MgM1 CaM2 84.07(3) 3_455 5_565 ?
O1 MgM1 CaM2 46.90(2) 5_565 5_565 ?
O1 MgM1 CaM2 134.82(3) 6_566 5_565 ?
O1 MgM1 CaM2 95.19(2) 1_565 5_565 ?
O1 MgM1 CaM2 141.35(2) 2_565 5_565 ?
MgM1 MgM1 CaM2 176.06(3) 5_576 5_565 ?
MgM1 MgM1 CaM2 67.045(11) 5_575 5_565 ?
Si MgM1 CaM2 116.102(11) 6_566 5_565 ?
Si MgM1 CaM2 63.412(7) 5_565 5_565 ?
O2 MgM1 CaM2 84.07(3) 4 5_566 ?
O2 MgM1 CaM2 46.52(2) 3_455 5_566 ?
O1 MgM1 CaM2 134.82(3) 5_565 5_566 ?
O1 MgM1 CaM2 46.90(2) 6_566 5_566 ?
O1 MgM1 CaM2 141.35(2) 1_565 5_566 ?
O1 MgM1 CaM2 95.19(2) 2_565 5_566 ?
MgM1 MgM1 CaM2 67.045(11) 5_576 5_566 ?
MgM1 MgM1 CaM2 176.06(3) 5_575 5_566 ?
Si MgM1 CaM2 63.412(7) 6_566 5_566 ?
Si MgM1 CaM2 116.102(11) 5_565 5_566 ?
CaM2 MgM1 CaM2 109.014(19) 5_565 5_566 ?
O2 Si O1 117.98(5) . . ?
O2 Si O3 110.00(4) . . ?
O1 Si O3 110.44(4) . . ?
O2 Si O3A 103.33(5) . 6_556 ?
O1 Si O3A 109.81(4) . 6_556 ?
O3 Si O3A 104.19(3) . 6_556 ?
O2 Si O3 103.33(5) . 6_556 ?
O1 Si O3 109.81(4) . 6_556 ?
O3 Si O3 104.19(3) . 6_556 ?
O3A Si O3 0.00(5) 6_556 6_556 ?
O2 Si CaM2 48.08(3) . 7_556 ?
O1 Si CaM2 130.88(3) . 7_556 ?
O3 Si CaM2 118.50(3) . 7_556 ?
O3A Si CaM2 55.25(3) 6_556 7_556 ?
O3 Si CaM2 55.25(3) 6_556 7_556 ?
O2 Si MgM1 117.97(4) . 5_565 ?
O1 Si MgM1 33.04(3) . 5_565 ?
O3 Si MgM1 81.05(3) . 5_565 ?
O3A Si MgM1 133.92(3) 6_556 5_565 ?
O3 Si MgM1 133.92(3) 6_556 5_565 ?
CaM2 Si MgM1 157.851(14) 7_556 5_565 ?
O2 Si MgM1 138.83(4) . 1_545 ?
O1 Si MgM1 33.03(3) . 1_545 ?
O3 Si MgM1 109.18(3) . 1_545 ?
O3A Si MgM1 78.65(3) 6_556 1_545 ?
O3 Si MgM1 78.65(3) 6_556 1_545 ?
CaM2 Si MgM1 118.976(10) 7_556 1_545 ?
MgM1 Si MgM1 57.151(11) 5_565 1_545 ?
O2 Si CaM2 116.71(4) . 3_545 ?
O1 Si CaM2 125.28(3) . 3_545 ?
O3 Si CaM2 49.62(3) . 3_545 ?
O3A Si CaM2 54.59(3) 6_556 3_545 ?
O3 Si CaM2 54.59(3) 6_556 3_545 ?
CaM2 Si CaM2 86.402(10) 7_556 3_545 ?
MgM1 Si CaM2 115.440(13) 5_565 3_545 ?
MgM1 Si CaM2 98.153(12) 1_545 3_545 ?
Si O1 MgM1 121.45(5) . 5_565 ?
Si O1 MgM1 122.27(5) . 1_545 ?
MgM1 O1 MgM1 96.35(4) 5_565 1_545 ?
Si O1 CaM2 114.88(4) . . ?
MgM1 O1 CaM2 94.07(3) 5_565 . ?
MgM1 O1 CaM2 102.65(4) 1_545 . ?
Si O2 MgM1 144.68(5) . 3_545 ?
Si O2 CaM2 101.53(4) . 7_556 ?
MgM1 O2 CaM2 94.69(3) 3_545 7_556 ?
Si O3 Si 135.50(6) . 6 ?
Si O3 O3 152.10(5) . 6 ?
Si O3 O3 37.65(3) 6 6 ?
Si O3 O3 38.16(2) . 6_556 ?
Si O3 O3 130.44(6) 6 6_556 ?
O3 O3 O3 165.98(7) 6 6_556 ?
Si O3 CaM2 118.39(4) . 7 ?
Si O3 CaM2 94.60(3) 6 7 ?
O3 O3 CaM2 56.96(2) 6 7 ?
O3 O3 CaM2 133.56(4) 6_556 7 ?
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              40.01
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    1.108
_refine_diff_density_min   -0.413
_refine_diff_density_rms    0.154
